Xiao‐Long Hu

Ziyu Fan, Zhijian Huang, Yahan Li et al.

Property-constrained molecular generation and editing are crucial in AI-driven drug discovery but remain hindered by two factors: (i) capturing the complex relationships between molecular structures and multiple properties remains challenging, and (ii) the narrow coverage and incomplete annotations of molecular properties weaken the effectiveness of property-based models. To tackle these limitations, we propose HSPAG, a data-efficient framework featuring hierarchical structure-property alignment. By treating SMILES and molecular properties as complementary modalities, the model learns their relationships at atom, substructure, and whole-molecule levels. Moreover, we select representative samples through scaffold clustering and hard samples via an auxiliary variational auto-encoder (VAE), substantially reducing the required pre-training data. In addition, we incorporate a property relevance-aware masking mechanism and diversified perturbation strategies to enhance generation quality under sparse annotations. Experiments demonstrate that HSPAG captures fine-grained structure-property relationships and supports controllable generation under multiple property constraints. Two real-world case studies further validate the editing capabilities of HSPAG.

Yang Liu, Zong-Wen Yu, Weijun Zhang et al.

Channel loss seems to be the most severe limitation on the practical application of long distance quantum key distribution. The idea of twin-field quantum key distribution can improve the key rate from the linear scale of channel loss in the traditional decoy-state method to the square root scale of the channel transmittance. However, the technical demanding is rather tough because it requests single photon level interference of two remote independent lasers. Here, we adopt the technology developed in the frequency and time transfer to lock two independent lasers' wavelengths and utilize additional phase reference light to estimate and compensate the fiber fluctuation. Further with a single photon detector with high detection rate, we demonstrate twin field quantum key distribution through the sending-or-not-sending protocol with realistic phase drift over 300 km optical fiber spools. We calculate the secure key rates with finite size effect. The secure key rate at 300 km ($1.96\times10^{-6}$) is higher than that of the repeaterless secret key capacity ($8.64\times10^{-7}$).